4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline

C12H16ClF3N2 — CID 68521580

IUPAC4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline
SMILESCC(C)(C)NCc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N2/c1-11(2,3)18-6-7-4-8(12(14,15)16)10(17)9(13)5-7/h4-5,18H,6,17H2,1-3H3
InChIKeyAYTJZUBSYQEUEY-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.83
Rot. Bonds2

About 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline

4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline (PubChem CID 68521580) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline
PubChem CID68521580
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline
SMILESCC(C)(C)NCc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N2/c1-11(2,3)18-6-7-4-8(12(14,15)16)10(17)9(13)5-7/h4-5,18H,6,17H2,1-3H3
InChIKeyAYTJZUBSYQEUEY-UHFFFAOYSA-N
XLogP3.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline (CID 68521580) is 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline is CC(C)(C)NCc1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline?
The InChIKey is AYTJZUBSYQEUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c1-11(2,3)18-6-7-4-8(12(14,15)16)10(17)9(13)5-7/h4-5,18H,6,17H2,1-3H3.
What are the key properties of 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline?
4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline has a molecular weight of 280.72 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-2-chloro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 68521580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).